5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C20H26FN5O3 — CID 144684503

IUPAC5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C10H10FNO2.C10H16N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;11-9(15)10-12-8(13-14-10)6-5-7-3-1-2-4-7/h4-5H,2-3H2,1H3,(H,12,13);7H,1-6H2,(H2,11,15)(H,12,13,14)
InChIKeyRTGFAAJOYXBJHE-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.88
Rot. Bonds4

About 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 144684503) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID144684503
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1n[nH]c(CCC2CCCC2)n1
InChIInChI=1S/C10H10FNO2.C10H16N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;11-9(15)10-12-8(13-14-10)6-5-7-3-1-2-4-7/h4-5H,2-3H2,1H3,(H,12,13);7H,1-6H2,(H2,11,15)(H,12,13,14)
InChIKeyRTGFAAJOYXBJHE-UHFFFAOYSA-N
XLogP2.88
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 144684503) is 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(F)c2c(c1)OCCC(=O)N2.NC(=O)c1n[nH]c(CCC2CCCC2)n1.
What is the InChIKey of 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is RTGFAAJOYXBJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2.C10H16N4O/c1-6-4-7(11)10-8(5-6)14-3-2-9(13)12-10;11-9(15)10-12-8(13-14-10)6-5-7-3-1-2-4-7/h4-5H,2-3H2,1H3,(H,12,13);7H,1-6H2,(H2,11,15)(H,12,13,14).
What are the key properties of 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 403.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylethyl)-1H-1,2,4-triazole-3-carboxamide;6-fluoro-8-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 144684503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).